Chemoinformaics analysis of 3-Ethyl-2,7-dimethyloctane


Molecular Weight 170.34 nRot 6
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -5.762 nHRing 0
Solubility: LogP 5.617 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 37.3766
nHD 0 BPOL 26.0834
QED 0.551
Synth 2.561
Natural Product Likeliness 1.179
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.285
MDCK 0.0000135
BBB 0.496
PPB 0.974545
VDSS 2.457
FU 0.0218656
CYP1A2-inh 0.346
CYP1A2-sub 0.692
CYP2c19-inh 0.335
CYP2c19-sub 0.929
CYP2c9-inh 0.602
CYP2c9-sub 0.828
CYP2d6-inh 0.026
CYP2d6-sub 0.07
CYP3a4-inh 0.202
CYP3a4-sub 0.399
CL 8.589
T12 0.137
hERG 0.018
Ames 0.005
ROA 0.03
SkinSen 0.116
Carcinogencity 0.036
EI 0.987
Respiratory 0.146
NR-Aromatase 0.003
Antiviral No
Prediction 0.534344